1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea

C12H21N3OS — CID 106390691

IUPAC1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
SMILESCCOCCCNC(=S)NCCn1cccc1
InChIInChI=1S/C12H21N3OS/c1-2-16-11-5-6-13-12(17)14-7-10-15-8-3-4-9-15/h3-4,8-9H,2,5-7,10-11H2,1H3,(H2,13,14,17)
InChIKeyGUBLNFVBRIUACI-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.38
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea

1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea (PubChem CID 106390691) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
PubChem CID106390691
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
SMILESCCOCCCNC(=S)NCCn1cccc1
InChIInChI=1S/C12H21N3OS/c1-2-16-11-5-6-13-12(17)14-7-10-15-8-3-4-9-15/h3-4,8-9H,2,5-7,10-11H2,1H3,(H2,13,14,17)
InChIKeyGUBLNFVBRIUACI-UHFFFAOYSA-N
XLogP1.38
TPSA38.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574620
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19333396
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]thiourea
CID 113218414
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea (CID 106390691) is 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea is CCOCCCNC(=S)NCCn1cccc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea?
The InChIKey is GUBLNFVBRIUACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-16-11-5-6-13-12(17)14-7-10-15-8-3-4-9-15/h3-4,8-9H,2,5-7,10-11H2,1H3,(H2,13,14,17).
What are the key properties of 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea?
1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea has a molecular weight of 255.39 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea is sourced from PubChem (CID 106390691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).